N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide

C22H28BrN3O2S — CID 134152840

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cccs1
InChIInChI=1S/C22H28BrN3O2S/c23-19-14-16(3-4-20(19)28-18-5-9-24-10-6-18)15-26-11-7-17(8-12-26)25-22(27)21-2-1-13-29-21/h1-4,13-14,17-18,24H,5-12,15H2,(H,25,27)
InChIKeyAAPDZZXIMBLULR-UHFFFAOYSA-N
MW478.46 g/mol
LogP4.04
Rot. Bonds6

About N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide (PubChem CID 134152840) has the molecular formula C22H28BrN3O2S and a molecular weight of 478.46 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
PubChem CID134152840
Molecular FormulaC22H28BrN3O2S
Molecular Weight478.46 g/mol
Exact Mass477.11
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cccs1
InChIInChI=1S/C22H28BrN3O2S/c23-19-14-16(3-4-20(19)28-18-5-9-24-10-6-18)15-26-11-7-17(8-12-26)25-22(27)21-2-1-13-29-21/h1-4,13-14,17-18,24H,5-12,15H2,(H,25,27)
InChIKeyAAPDZZXIMBLULR-UHFFFAOYSA-N
XLogP4.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide (CID 134152840) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide is O=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cccs1.
What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
The InChIKey is AAPDZZXIMBLULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O2S/c23-19-14-16(3-4-20(19)28-18-5-9-24-10-6-18)15-26-11-7-17(8-12-26)25-22(27)21-2-1-13-29-21/h1-4,13-14,17-18,24H,5-12,15H2,(H,25,27).
What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide has a molecular weight of 478.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134152840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).